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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-31.774974
Energy at 298.15K
HF Energy	-31.301807
Nuclear repulsion energy	31.008724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3514	3336	247.33	30.78	0.32	0.48
2	Σ	2228	2115	512.37	7.53	0.05	0.09
3	Σ	1301	1235	62.81	33.90	0.29	0.45
4	Π	531	504	5.03	0.03	0.75	0.86
4	Π	531	504	5.03	0.03	0.75	0.86
5	Π	361i	343i	119.15	14.04	0.75	0.86
5	Π	361i	343i	119.15	14.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.213
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.217
H4	0.000	0.000	-2.290

	O1	N2	C3	H4
O1		1.2283	2.4290	3.5026
N2	1.2283		1.2008	2.2743
C3	2.4290	1.2008		1.0736
H4	3.5026	2.2743	1.0736

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-31.776351
Energy at 298.15K	-31.777176
HF Energy	-31.295226
Nuclear repulsion energy	30.991976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3274	134.91
2	A'	2224	2111	442.79
3	A'	1303	1237	33.43
4	A'	604	573	124.24
5	A'	476	452	23.22
6	A"	566	538	7.37

Atom	x (Å)	y (Å)
O1	-1.127	-0.430
N2	0.000	0.048
C3	1.181	0.333
H4	1.928	1.111

	O1	N2	C3	H4
O1		1.2242	2.4313	3.4223
N2	1.2242		1.2153	2.2023
C3	2.4313	1.2153		1.0787
H4	3.4223	2.2023	1.0787